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Title: Materials Data on TlPO3 by Materials Project

Abstract

TlPO3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-27144
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlPO3; O-P-Tl
OSTI Identifier:
1201325
DOI:
10.17188/1201325

Citation Formats

The Materials Project. Materials Data on TlPO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201325.
The Materials Project. Materials Data on TlPO3 by Materials Project. United States. doi:10.17188/1201325.
The Materials Project. 2020. "Materials Data on TlPO3 by Materials Project". United States. doi:10.17188/1201325. https://www.osti.gov/servlets/purl/1201325. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201325,
title = {Materials Data on TlPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPO3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom.},
doi = {10.17188/1201325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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